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Ba4GaBi

Alexandria ALEX

Alex-ID: agm005807617 · Space group: C2/c (#15)

Basic Information

Formula
Ba4GaBi
Alex-ID
agm005807617
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
566.12
ų
Cell a
7.7800
Å
Cell b
9.5299
Å
Cell c
9.5299
Å
α angle
110.29
°
β angle
107.28
°
γ angle
107.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4GaBi
Ba
8.00 · 66.7%
Ga
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.4888
eV/atom
Corrected total energy
-35.0679
eV
Raw total energy
-35.0679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
6.7041
Total magnetisation
1.0215
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ba4Ga Ba8Ga7 Ba5Bi3

Computed at

2023-07-28 09:17:44.677493

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807617).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005807617
data_agm005807617
_cell_length_a     7.78000
_cell_length_b     9.52990
_cell_length_c     9.52990
_cell_angle_alpha  110.29253
_cell_angle_beta   107.28371
_cell_angle_gamma  107.28381
_cell_volume       566.11868
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.78582 0.64432 0.76475 1.00000
  Ba2 Ba 0.08309 0.94324 0.29157 1.00000
  Ba3 Ba 0.71418 0.23525 0.35568 1.00000
  Ba4 Ba 0.41691 0.70842 0.05676 1.00000
  Ba5 Ba 0.58309 0.29158 0.94324 1.00000
  Ba6 Ba 0.28582 0.76475 0.64432 1.00000
  Ba7 Ba 0.91691 0.05676 0.70843 1.00000
  Ba8 Ba 0.21418 0.35568 0.23525 1.00000
  Ga1 Ga 0.25000 0.00166 0.99834 1.00000
  Ga2 Ga 0.75000 0.99834 0.00166 1.00000
  Bi1 Bi 0.75000 0.63463 0.36537 1.00000
  Bi2 Bi 0.25000 0.36537 0.63463 1.00000
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